2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine

C18H38N4S — CID 111626720

IUPAC2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C18H38N4S/c1-15(2)17(22-11-8-16(3)9-12-22)14-21-18(19-4)20-10-6-7-13-23-5/h15-17H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyJZAVDDAQABGMNU-UHFFFAOYSA-N
MW342.60 g/mol
LogP3.05
Rot. Bonds9

About 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine

2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626720) has the molecular formula C18H38N4S and a molecular weight of 342.60 g/mol. Its IUPAC name is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626720
Molecular FormulaC18H38N4S
Molecular Weight342.60 g/mol
Exact Mass342.28
IUPAC Name2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCC(C(C)C)N1CCC(C)CC1
InChIInChI=1S/C18H38N4S/c1-15(2)17(22-11-8-16(3)9-12-22)14-21-18(19-4)20-10-6-7-13-23-5/h15-17H,6-14H2,1-5H3,(H2,19,20,21)
InChIKeyJZAVDDAQABGMNU-UHFFFAOYSA-N
XLogP3.05
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626104
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
CID 111225783
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626721
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627214
1-(cyclopropylmethyl)-2-methyl-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111868269
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111055071
2-methyl-1-[2-(4-methylpiperidin-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129072
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628561
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-pentylguanidine;hydroiodide
CID 111129208
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111628632
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613349
1-(cyclopropylmethyl)-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111626720) is 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCC(C(C)C)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is JZAVDDAQABGMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4S/c1-15(2)17(22-11-8-16(3)9-12-22)14-21-18(19-4)20-10-6-7-13-23-5/h15-17H,6-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine?
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 342.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).